4-chloro-3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1-methylindazole

C17H18ClFN6 — CID 50953118

IUPAC4-chloro-3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1-methylindazole
SMILESCn1nc(CN2CCN(c3ncc(F)cn3)CC2)c2c(Cl)cccc21
InChIInChI=1S/C17H18ClFN6/c1-23-15-4-2-3-13(18)16(15)14(22-23)11-24-5-7-25(8-6-24)17-20-9-12(19)10-21-17/h2-4,9-10H,5-8,11H2,1H3
InChIKeyCXZOFEDPBJPJBV-UHFFFAOYSA-N
MW360.82 g/mol
LogP2.48
Rot. Bonds3

About 4-chloro-3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1-methylindazole

4-chloro-3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1-methylindazole (PubChem CID 50953118) has the molecular formula C17H18ClFN6 and a molecular weight of 360.82 g/mol. Its IUPAC name is 4-chloro-3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1-methylindazole.

Molecular Properties

Compound Name4-chloro-3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1-methylindazole
PubChem CID50953118
Molecular FormulaC17H18ClFN6
Molecular Weight360.82 g/mol
Exact Mass360.13
IUPAC Name4-chloro-3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1-methylindazole
SMILESCn1nc(CN2CCN(c3ncc(F)cn3)CC2)c2c(Cl)cccc21
InChIInChI=1S/C17H18ClFN6/c1-23-15-4-2-3-13(18)16(15)14(22-23)11-24-5-7-25(8-6-24)17-20-9-12(19)10-21-17/h2-4,9-10H,5-8,11H2,1H3
InChIKeyCXZOFEDPBJPJBV-UHFFFAOYSA-N
XLogP2.48
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-chloro-3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1-methylindazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1-methylindazole?
The IUPAC name of 4-chloro-3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1-methylindazole (CID 50953118) is 4-chloro-3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1-methylindazole.
What is the SMILES notation for 4-chloro-3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1-methylindazole?
The canonical SMILES for 4-chloro-3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1-methylindazole is Cn1nc(CN2CCN(c3ncc(F)cn3)CC2)c2c(Cl)cccc21.
What is the InChIKey of 4-chloro-3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1-methylindazole?
The InChIKey is CXZOFEDPBJPJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6/c1-23-15-4-2-3-13(18)16(15)14(22-23)11-24-5-7-25(8-6-24)17-20-9-12(19)10-21-17/h2-4,9-10H,5-8,11H2,1H3.
What are the key properties of 4-chloro-3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1-methylindazole?
4-chloro-3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1-methylindazole has a molecular weight of 360.82 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1-methylindazole is sourced from PubChem (CID 50953118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).